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Showing NP-Card for 3-methyl-4-phenyl-1h-pyrrole (NP0214059)

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Record Information
Version2.0
Created at2022-09-05 13:14:55 UTC
Updated at2022-09-05 13:14:55 UTC
NP-MRD IDNP0214059
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methyl-4-phenyl-1h-pyrrole
Description3-Methyl-4-phenyl-1H-pyrrole belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. 3-methyl-4-phenyl-1h-pyrrole is found in Anochetus mayri. 3-Methyl-4-phenyl-1H-pyrrole is an extremely weak acidic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0214059 (3-methyl-4-phenyl-1h-pyrrole)


  Mrv1533004191522332D          

 12 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for NP0214059 (3-methyl-4-phenyl-1h-pyrrole)

     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.7674   -1.7302    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -0.3231   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    0.3887   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    1.6528   -1.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    1.7457   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.5345   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    0.2360    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157    0.6702   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    0.4090   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005   -0.3004    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.7373    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.4726    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -1.8884    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889   -2.2965   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -2.2391   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.0416   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    2.3746   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    2.6539   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001    1.2378   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    0.7478   -0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -0.5141    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700   -1.3036    2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -0.8040    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6  2  1  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
Download

3D SDF for NP0214059 (3-methyl-4-phenyl-1h-pyrrole)


  Mrv1533004191522332D          

 12 13  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CNC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N/c1-9-7-12-8-11(9)10-5-3-2-4-6-10/h2-8,12H,1H3

> <INCHI_KEY>
WGLKMXOTGOECNA-UHFFFAOYSA-N

> <FORMULA>
C11H11N

> <MOLECULAR_WEIGHT>
157.216

> <EXACT_MASS>
157.089149358

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.126486432930584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-4-phenyl-1H-pyrrole

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.2137766799999996

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.0022771784059

> <JCHEM_POLAR_SURFACE_AREA>
15.79

> <JCHEM_REFRACTIVITY>
50.99420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-4-phenyl-1H-pyrrole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0214059 (3-methyl-4-phenyl-1h-pyrrole)

Download
PDB for NP0214059 (3-methyl-4-phenyl-1h-pyrrole)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.306  -1.788   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0214059 (3-methyl-4-phenyl-1h-pyrrole)
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SMILES for NP0214059 (3-methyl-4-phenyl-1h-pyrrole)
CC1=CNC=C1C1=CC=CC=C1
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INCHI for NP0214059 (3-methyl-4-phenyl-1h-pyrrole)
InChI=1S/C11H11N/c1-9-7-12-8-11(9)10-5-3-2-4-6-10/h2-8,12H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H11N
Average Mass157.2160 Da
Monoisotopic Mass157.08915 Da
IUPAC Name3-methyl-4-phenyl-1H-pyrrole
Traditional Name3-methyl-4-phenyl-1H-pyrrole
CAS Registry NumberNot Available
SMILES
CC1=CNC=C1C1=CC=CC=C1
InChI Identifier
InChI=1S/C11H11N/c1-9-7-12-8-11(9)10-5-3-2-4-6-10/h2-8,12H,1H3
InChI KeyWGLKMXOTGOECNA-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anochetus mayriLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrroles  
Sub ClassSubstituted pyrroles  
Direct ParentPhenylpyrroles  
Alternative Parents
Substituents
  • 3-phenylpyrrole
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.22ALOGPS
logP3.21ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.79 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.99 m³·mol⁻¹ChemAxon
Polarizability18.13 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15164561  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]